Gaussian 09 GINC-KIMIK2161 CBGUSER 000123075 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.0913999999999 0 1 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3650.inp" -scrdir="/scratch/" chk=000123075.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 15 16 16 16 7 7 8 8 9 9 11 12 14 11 13 16 12 15 14 17 15 18 19 20 21 1.2517 1.2517 1.2527 1.2527 1.2548 1.2546 1.4263 1.4243 1.4201 1.3948 1.3949 1.4952 1.3948 1.3948 1.3949 1.0875 1.3948 1.0883 1.095 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 2 3 3 4 5 5 6 11 11 13 7 7 10 8 8 11 10 10 14 9 9 13 12 12 14 10 10 10 19 19 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 2 11 11 4 12 12 6 14 14 13 16 16 10 12 12 11 15 15 14 17 17 13 15 15 14 18 18 19 20 21 20 21 21 122.5424 118.7248 118.7328 122.3674 118.8149 118.8177 122.0412 118.9786 118.9802 119.999 121.4834 118.5176 119.6169 120.3799 120.0032 121.4468 118.5547 119.9985 119.9964 119.0012 121.0024 119.9867 120.0146 119.9988 120.0041 118.8446 121.1513 110.604 110.6015 111.9222 109.429 107.0735 107.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1 1 2 2 3 3 4 4 5 5 6 6 13 13 16 16 11 11 16 16 11 11 11 13 13 13 7 7 10 10 8 8 11 11 10 10 17 17 9 9 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 15 15 15 15 14 14 14 14 15 15 15 15 10 12 10 12 11 15 11 15 13 15 13 15 7 12 7 12 14 17 14 17 19 20 21 19 20 21 8 15 8 15 14 18 14 18 9 15 9 15 12 18 12 18 -89.9814 90.0048 89.9915 -90.0223 -89.9688 90.0594 89.9999 -89.9719 -0.0106 179.9893 179.9827 -0.0174 179.9673 -0.019 -0.0172 179.9966 0.0142 -179.9929 179.9991 -0.008 -60.6698 60.7276 -179.9718 119.3455 -119.257 0.0436 0.052 -179.9766 -179.9619 0.0095 179.9769 -0.0243 0.0047 -179.9965 179.9998 0.0 0.0071 -179.9927 179.9907 -0.008 -0.0095 179.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 106 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 30241 LenC2= 5134 LenP2D= 17749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.97D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.01341 0.01366 0.01425 0.01425 0.01599 0.01906 0.01919 0.01960 0.02156 0.02156 0.02157 0.02157 0.02157 0.07205 0.07248 0.07879 0.08620 0.14340 0.15983 0.16000 0.16008 0.16052 0.18185 0.23513 0.24434 0.24699 0.25000 0.25000 0.25000 0.25000 0.25000 0.25065 0.25127 0.25415 0.27382 0.33181 0.33318 0.34245 0.34267 0.34698 0.35079 0.35496 0.41244 0.41752 0.42433 0.42744 0.46313 0.46439 0.46511 0.47717 0.60939 0.81529 0.81940 0.82259 0.82428 0.82600 RFO step: Lambda=-5.44430196D-06. 1 2 3 0.00134298 0.00000346 0.00000000 0.00000537 0.00000439 0.00000439 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.42844 2.42846 2.42785 2.42784 2.43351 2.43338 2.81587 2.82037 2.81681 2.67889 2.67068 2.85897 2.65963 2.64817 2.66301 2.06552 2.65958 2.06516 2.08878 2.08878 2.07936 2.19931 2.04154 2.04152 2.20284 2.04006 2.04005 2.17784 2.05284 2.05251 2.04251 2.11673 2.12394 2.06374 2.09090 2.12854 2.10037 2.06828 2.11454 2.09726 2.10857 2.07736 2.07440 2.06493 2.14385 2.03966 2.13835 2.10517 1.93976 1.93970 1.93602 1.87134 1.88727 1.88728 -1.54937 1.59225 1.55157 -1.59000 -1.57932 1.56233 1.58404 -1.55750 0.00005 -3.14159 3.14144 -0.00020 3.14154 -0.00007 0.00003 -3.14159 0.00002 -3.14157 3.14153 -0.00006 -1.04082 1.04182 -3.14111 2.10086 -2.09969 0.00057 0.00009 -3.14156 -3.14148 0.00005 3.14156 0.00000 0.00002 -3.14154 -3.14158 0.00006 0.00001 -3.14154 3.14156 -0.00007 -0.00008 3.14148 0.00054 0.00055 0.00058 0.00057 0.00047 0.00051 0.00024 0.00017 0.00034 0.00027 0.00014 0.00017 0.00043 0.00003 0.00034 0.00008 0.00017 0.00014 0.00012 0.00012 0.00018 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00007 -0.00007 0.00000 0.00003 -0.00006 0.00002 0.00001 0.00008 -0.00009 0.00008 -0.00004 -0.00004 0.00007 -0.00011 0.00004 0.00008 0.00008 -0.00016 0.00018 -0.00017 -0.00002 0.00004 0.00003 -0.00007 -0.00003 0.00001 0.00002 -0.00034 -0.00034 0.00036 0.00036 0.00013 0.00013 -0.00011 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00104 0.00103 0.00116 0.00116 0.00121 0.00114 -0.00052 -0.00078 -0.00144 0.00028 -0.00032 0.00027 0.00060 -0.00029 0.00035 0.00015 0.00011 0.00024 0.00010 0.00010 0.00026 -0.00060 0.00036 0.00037 -0.00078 0.00035 0.00035 -0.00044 0.00016 0.00028 0.00043 -0.00060 0.00017 0.00058 -0.00014 -0.00044 0.00008 0.00019 -0.00027 0.00017 -0.00040 0.00023 0.00033 0.00041 -0.00073 0.00084 -0.00082 -0.00002 -0.00016 -0.00015 -0.00027 -0.00008 0.00035 0.00034 -0.00243 -0.00244 0.00187 0.00186 -0.00046 -0.00047 -0.00040 -0.00041 -0.00009 -0.00009 0.00006 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00018 -0.00013 0.00002 0.00016 -0.00015 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00021 -0.00020 -0.00025 -0.00026 -0.00037 -0.00028 0.00075 0.00082 0.00159 0.00027 0.00055 0.00031 0.00035 0.00031 0.00035 0.00005 0.00024 0.00010 0.00020 0.00019 0.00015 0.00072 -0.00027 -0.00028 0.00075 -0.00034 -0.00034 0.00057 -0.00034 -0.00023 -0.00018 0.00018 0.00000 -0.00031 0.00022 0.00008 0.00018 -0.00024 0.00006 0.00009 -0.00011 0.00002 0.00006 -0.00006 0.00000 -0.00005 -0.00001 0.00005 0.00034 0.00033 -0.00011 -0.00008 -0.00026 -0.00025 -0.00145 -0.00144 0.00262 0.00263 0.00237 0.00239 -0.00065 -0.00063 -0.00022 -0.00023 0.00025 0.00023 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00018 0.00017 0.00000 -0.00017 0.00018 0.00001 0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00083 0.00083 0.00091 0.00090 0.00084 0.00086 0.00022 0.00004 0.00014 0.00055 0.00023 0.00057 0.00095 0.00002 0.00070 0.00020 0.00036 0.00034 0.00030 0.00030 0.00042 0.00012 0.00009 0.00009 -0.00001 0.00004 0.00003 0.00013 -0.00018 0.00005 0.00025 -0.00042 0.00017 0.00028 0.00008 -0.00036 0.00026 -0.00005 -0.00021 0.00026 -0.00051 0.00025 0.00039 0.00035 -0.00073 0.00079 -0.00082 0.00003 0.00018 0.00018 -0.00038 -0.00016 0.00009 0.00009 -0.00388 -0.00388 0.00449 0.00449 0.00191 0.00192 -0.00105 -0.00104 -0.00031 -0.00032 0.00030 0.00029 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 2.42927 2.42929 2.42876 2.42874 2.43435 2.43424 2.81610 2.82040 2.81695 2.67944 2.67091 2.85954 2.66058 2.64819 2.66371 2.06571 2.65994 2.06551 2.08908 2.08908 2.07978 2.19944 2.04163 2.04161 2.20283 2.04009 2.04008 2.17797 2.05267 2.05255 2.04277 2.11631 2.12411 2.06402 2.09099 2.12818 2.10063 2.06824 2.11432 2.09752 2.10806 2.07761 2.07478 2.06528 2.14312 2.04045 2.13753 2.10520 1.93994 1.93988 1.93565 1.87118 1.88736 1.88737 -1.55325 1.58836 1.55606 -1.58551 -1.57741 1.56425 1.58299 -1.55854 -0.00026 3.14128 -3.14145 0.00009 3.14153 -0.00008 0.00002 3.14159 0.00000 -3.14157 3.14152 -0.00005 -1.04082 1.04185 -3.14109 2.10085 -2.09966 0.00058 0.00011 -3.14154 -3.14146 0.00007 3.14155 -0.00001 0.00002 -3.14154 -3.14155 0.00010 0.00001 -3.14152 3.14154 -0.00008 -0.00011 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000582 0.000182 0.007606 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.695544e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 15 16 16 16 7 7 8 8 9 9 11 12 14 11 13 16 12 15 14 17 15 18 19 20 21 1.2851 1.2851 1.2848 1.2848 1.2878 1.2877 1.4901 1.4925 1.4906 1.4176 1.4133 1.5129 1.4074 1.4014 1.4092 1.093 1.4074 1.0928 1.1053 1.1053 1.1004 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 2 3 3 4 5 5 6 11 11 13 7 7 10 8 8 11 10 10 14 9 9 13 12 12 14 10 10 10 19 19 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 2 11 11 4 12 12 6 14 14 13 16 16 10 12 12 11 15 15 14 17 17 13 15 15 14 18 18 19 20 21 20 21 21 126.0114 116.9718 116.9703 126.2135 116.8867 116.8865 124.7809 117.6192 117.5999 117.0274 121.2797 121.6928 118.2436 119.8 121.9564 120.3421 118.5038 121.1541 120.1642 120.812 119.0238 118.8542 118.312 122.8338 116.864 122.5184 120.6175 111.1402 111.1366 110.926 107.2198 108.1329 108.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 2 2 3 3 4 4 5 5 6 6 13 13 16 16 11 11 16 16 11 11 11 13 13 13 7 7 10 10 8 8 11 11 10 10 17 17 9 9 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 15 15 15 15 14 14 14 14 15 15 15 10 12 10 12 11 15 11 15 13 15 13 15 7 12 7 12 14 17 14 17 19 20 21 19 20 21 8 15 8 15 14 18 14 18 9 15 9 15 12 18 12 -88.7722 91.2291 88.8985 -91.1003 -90.4881 89.515 90.7587 -89.2381 0.0027 180.0002 -180.009 -0.0115 179.9971 -0.0041 0.0017 180.0004 0.0011 -179.9987 179.9965 -0.0033 -59.6345 59.6916 -179.9724 120.3703 -120.3036 0.0324 0.005 -179.9983 -179.9937 0.003 179.9981 0.0 0.0013 -179.9968 -179.9993 0.0033 0.0005 -179.9969 179.9982 -0.0037 -0.0044 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195300 0.000000 3.478074 4.112357 0.000000 4.114203 3.478987 2.195100 0.000000 7.016821 7.017567 6.619806 6.618896 0.000000 7.021301 7.022179 5.540608 5.539821 2.195229 0.000000 1.251729 1.251736 3.394792 3.395960 6.338002 6.341524 0.000000 3.391299 3.390899 1.252674 1.252663 5.975037 4.990677 2.859271 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2.16588 -0.63461 0.15611 -0.66383 0.24180 0.46656 0.09306 0.01015 -0.31731 0.00045 -0.33464 0.00243 -0.15287 -0.05230 -0.03438 0.00785 -0.15466 -0.01962 0.07553 0.01915 -0.01436 -0.00782 0.00757 0.01310 0.03183 0.00003 0.03514 0.00000 -0.00726 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13274 0.85875 0.99553 0.91868 1.25570 1.02659 1.01563 0.36626 0.34170 0.21587 1.13274 0.85875 0.99553 0.91868 1.25536 1.02661 1.01596 0.36607 0.34173 0.21606 1.13274 0.85876 0.99575 0.91676 1.11188 1.16884 1.01644 0.35163 0.35859 0.21937 1.13274 0.85876 0.99575 0.91675 1.11219 1.16873 1.01624 0.35181 0.35852 0.21926 1.13269 0.85885 0.98833 0.92047 1.18581 1.09319 1.03568 0.33265 0.27531 0.35516 1.13269 0.85885 0.98838 0.92165 1.33388 0.94650 1.03382 0.41310 0.19453 0.35353 1.15950 0.83057 0.88900 0.63192 1.02018 0.99472 0.96169 0.17854 0.29998 0.06171 1.15949 0.83057 0.88922 0.62608 1.00636 1.00933 0.96261 0.25725 0.22961 0.06450 1.15951 0.83051 0.89680 0.58391 1.02249 0.96665 0.98700 0.16720 0.06266 0.30500 1.17434 0.81388 0.76279 0.35572 0.92640 0.92335 0.75853 -0.26141 -0.15863 0.20997 1.17422 0.81373 0.76751 0.32470 0.81556 0.94876 0.86960 -0.03637 0.04226 0.18236 1.17421 0.81386 0.76814 0.26837 0.91097 0.85606 0.86890 -0.12559 -0.13182 0.20171 1.17434 0.81392 0.75509 0.59873 0.94369 0.94502 0.74803 0.23233 0.23486 0.19558 1.17428 0.81393 0.77279 0.28781 0.81294 0.96564 0.84607 -0.08595 -0.29261 0.20969 1.17429 0.81399 0.75213 0.60721 0.90720 0.97831 0.76128 0.14936 0.19896 0.19711 1.17411 0.81431 0.72195 0.73761 0.95533 0.86399 0.95064 0.23348 0.12751 0.21447 0.50743 0.17989 0.50276 0.17599 0.50743 0.23003 0.50742 0.23003 0.51189 0.23953 -1.0874 4.0477 0.0014 4.1912 -120.5276 -85.9134 -95.1194 1.6104 0.0003 0.0045 -20.0075 14.6067 5.4007 1.6104 0.0003 0.0045 52.1185 30.3188 -0.0066 -9.0374 2.8397 0.0171 -16.8526 0.1415 -0.0004 0.0090 -3171.6921 -1301.6085 -249.3883 -51.9683 -0.0298 31.0288 0.0287 0.0143 -0.0049 -732.9691 -497.4971 -284.6359 -0.0332 -0.0142 7.5967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290145 0.000000 3.514802 4.193543 0.000000 4.199429 3.517228 2.291626 0.000000 7.105056 7.105525 6.735286 6.733269 0.000000 7.119661 7.119359 5.625244 5.621845 2.282173 0.000000 1.285074 1.285086 3.437837 3.441851 6.441587 6.448734 0.000000 3.447100 3.445141 1.284761 1.284756 6.103649 5.084746 2.901901 0.000000 6.432205 6.432245 5.601134 5.598672 1.287760 1.287690 5.746561 4.975881 0.000000 3.215330 3.216299 4.534795 4.536219 4.182420 4.823951 2.495844 3.831699 3.800781 0.000000 2.368290 2.368280 3.250426 3.252440 4.981469 4.989715 1.490095 2.516052 4.256470 1.417609 0.000000 3.247993 3.247013 2.369041 2.369033 4.771738 4.156031 2.507129 1.492473 3.757001 2.470307 1.407416 0.000000 4.473892 4.474595 5.011763 5.011692 2.769211 3.646929 3.776004 4.297938 2.497014 1.413264 2.414071 2.805477 0.000000 4.972569 4.972590 4.463580 4.462073 2.379062 2.378764 4.255984 3.761631 1.490590 2.446348 2.765902 2.393105 1.409202 0.000000 4.512616 4.511902 3.213335 3.211205 3.640751 2.756395 3.803328 2.487457 2.488474 2.882699 2.446487 1.401352 2.473317 1.407389 0.000000 3.407202 3.409112 5.698199 5.700583 5.148495 6.183954 2.908344 5.068657 5.052229 1.512902 2.554529 3.857031 2.555931 3.844807 4.395517 0.000000 5.314397 5.315437 6.080178 6.080052 2.412220 3.959302 4.674947 5.390223 2.681748 2.185065 3.420108 3.897776 1.093024 2.162214 3.446220 2.789820 0.000000 5.354485 5.353410 3.309411 3.305742 3.974584 2.422390 4.697532 2.729082 2.696676 3.975287 3.449839 2.191940 3.457745 2.177545 1.092836 5.488168 4.335039 0.000000 3.562818 2.938188 6.026295 5.680965 5.865203 6.819177 2.875634 5.271142 5.729240 2.171830 2.877083 4.211104 3.287294 4.487776 4.899761 1.105335 3.558782 5.974270 0.000000 2.936592 3.565649 5.678322 6.029653 5.864519 6.818677 2.876384 5.271552 5.728726 2.171786 2.877402 4.211299 3.286876 4.487428 4.899680 1.105337 3.558154 5.974203 1.779583 0.000000 4.459008 4.460694 6.602039 6.603748 4.834395 6.247107 3.996632 5.962117 5.017033 2.165364 3.463305 4.635287 2.654144 4.059404 4.905441 1.100352 2.430054 5.974507 1.785943 1.785949 0.000000 0.7921727 0.3902013 0.2868111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 30241 LenC2= 5108 LenP2D= 17615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.64D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.359215356922 -883.525241168237 -0.166025811315 -881.953182342571 1.572058825666 -881.475202968675 0.477979373896 -881.475268896794 -0.000065928118 -879.545762213428 1.929506683366 -881.480683940280 -1.934921726852 -872.773102239383 8.707581700897 -882.016086056283 -9.242983816900 -881.966398477661 0.049687578622 -883.666475099240 -1.700076621579 -883.939062927742 -0.272587828502 -883.927573741547 0.011489186195 -883.980919150128 -0.053345408581 -884.011546594824 -0.030627444696 -884.012474526960 -0.000927932136 -884.012448609485 0.000025917475 -884.012755817149 -0.000307207664 -884.012788885130 -0.000033067981 -884.012802994925 -0.000014109795 -884.012805515948 -0.000002521022 -884.012807128584 -0.000001612636 -884.012807796290 -0.000000667706 -884.012807978501 -0.000000182211 -884.012808013631 -0.000000035130 -884.012808019020 -0.000000005390 -884.012808019248 -0.000000000227 -884.012808019312 -0.000000000064 -884.012808019310 0.000000000002 -884.012808019 29 8.817226426622e+02 -4.285890880253e+03 1.412511830155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248752. IVT= 108352 IEndB= 108352 NGot= 2818572288 MDV= 2712823557 LenX= 2712823557 LenY= 2712794216 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.27834044e-01 1.59249230e+00 5.47085356e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.012705173 0.003663136 -0.048931657 0.012740653 0.003644750 0.048919208 0.007056002 -0.009965113 -0.048790895 0.006983635 -0.009981468 0.048798577 -0.023566732 0.043873348 0.000020223 -0.007095214 -0.049672754 -0.000016804 0.010419375 -0.000398503 0.000009551 0.010998899 -0.009044571 -0.000023601 -0.009772922 -0.003338394 -0.000012730 -0.003534569 0.018246531 -0.000022343 -0.021966478 -0.008158811 0.000000250 -0.025019840 0.019253959 0.000028361 -0.005137040 0.004920400 0.000025219 0.031619694 0.005281081 -0.000002806 0.001542447 -0.017927293 -0.000002520 0.001648439 0.005843732 -0.000003062 -0.004485522 0.000298027 -0.000001920 -0.004741847 -0.002669828 0.000001547 0.006649635 0.002725633 0.003352906 0.006637470 0.002726742 -0.003348920 -0.003681257 0.000679395 0.000001417 0.049672754 0.017426910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.033725012065 -884.034371670171 -0.000646658106 -884.034373894022 -0.000002223851 -884.034362564501 0.000011329520 -884.034373616085 -0.000011051584 -884.034380752464 -0.000007136380 -884.034415394508 -0.000034642044 -884.034415351872 0.000000042636 -884.034414860824 0.000000491048 -884.034415557596 -0.000000696772 -884.034415588259 -0.000000030663 -884.034415588375 -0.000000000115 -884.034415588521 -0.000000000146 -884.034415588646 -0.000000000125 -884.034415588643 0.000000000003 -884.034415589 15 8.804853276818e+02 -4.243194439335e+03 1.392217891863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248752. IVT= 108352 IEndB= 108352 NGot= 2818572288 MDV= 2712823557 LenX= 2712823557 LenY= 2712794216 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853417 -18.853413 -18.848767 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0.498513 0.510494 0.517075 0.541946 0.553637 0.556629 0.568980 0.585146 0.591441 0.622299 0.623033 0.645643 0.651028 0.651575 0.657282 0.678680 0.683610 0.699867 0.712056 0.748368 0.761212 0.766591 0.779159 0.796377 0.800460 0.841036 0.852830 0.886259 0.945484 0.957863 0.982108 1.004448 1.054709 1.059024 1.076457 1.117073 1.165954 1.228240 1.285381 1.301808 1.350054 1.392500 1.516456 1.600219 1.621943 1.693661 1.707157 1.746032 22.186668 22.478028 22.522326 22.581452 22.596422 22.633393 22.729206 31.248362 31.292184 31.318168 41.411670 41.424040 41.461749 41.479687 41.502674 41.527904 29.115908 29.116497 29.115937 29.116706 29.116473 29.116644 22.046822 22.046863 22.046648 15.953090 15.952397 15.954278 15.955204 15.953027 15.953217 15.955292 2.490504 2.525265 2.502680 2.832876 2.836264 2.818394 1.640754 1.885838 1.754640 2.041628 1.993378 1.569058 2.279398 1.703973 2.324460 1.886366 1.991322 2.519081 2.100615 1.702124 1.879836 2.511410 2.624211 2.144681 2.112995 1.556857 1.065379 1.477695 1.467236 1.170274 1.218720 1.580772 2.401420 2.066869 2.150477 2.389743 2.374043 2.450535 2.441641 2.246412 2.593273 2.404564 2.824457 2.434465 2.877610 1.617649 2.020591 2.966966 2.010536 3.209189 3.395479 1.582852 1.857603 2.167105 1.498803 2.271537 1.637374 1.915631 0.930037 2.536515 2.833807 3.097885 2.043987 1.644803 1.601848 3.335188 1.481813 2.277829 1.497159 1.837021 1.744380 1.491396 1.576428 2.534645 1.607919 2.320922 1.930270 2.374267 2.500820 1.849743 1.834321 1.762846 2.139985 1.908189 2.463606 2.486965 2.166434 2.352969 2.306473 1.797605 2.240244 2.595733 2.166165 3.260121 2.436870 2.454285 2.435022 2.552420 2.426097 2.379940 2.046643 2.419624 2.474760 2.624782 2.372532 2.567464 2.477053 2.497971 2.302613 2.509256 2.348384 2.310457 2.353736 2.208390 2.606238 2.522811 2.953094 2.825452 2.653298 2.774225 2.834951 2.834120 2.868797 2.562456 2.973879 2.766553 3.088757 2.660393 3.258346 3.620075 4.010112 3.427237 4.790313 5.075437 5.252313 5.344092 5.257295 5.316985 57.409349 57.410471 57.412819 57.395718 57.397626 57.395982 57.389348 80.070297 80.065173 80.066644 105.851512 105.848310 105.840694 105.842405 105.839577 105.837689 8.804853276818D+02 PT1507.600S 2017-08-27T10:21:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N N C C C C C C C H H H H H -0.127467 -0.127485 -0.130745 -0.130750 -0.178142 -0.176919 -0.027822 -0.035022 0.018274 0.495036 0.097677 0.395186 -0.641589 0.495399 -0.539840 -0.793394 0.312680 0.321258 0.262534 0.262553 0.248576 0.00000 -18.83592 -14.25967 -14.25600 -14.24716 -10.03517 -10.03379 -10.02381 -10.00221 -9.99212 -9.98301 -9.94410 -1.16302 -1.15690 -1.14700 -1.00774 -1.00351 -0.99238 -0.88847 -0.81846 -0.80199 -0.74371 -0.70569 -0.69224 -0.64303 -0.60090 -0.56863 -0.54423 -0.53965 -0.52589 -0.51411 -0.50532 -0.49338 -0.49176 -0.48454 -0.48176 -0.46065 -0.45399 -0.43434 -0.43161 -0.39558 -0.39393 -0.39046 -0.32737 -0.31839 -0.31327 -0.30679 -0.30134 -0.30118 -0.29371 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85342 -18.85341 -18.84877 -18.84876 -18.83602 -18.83592 -14.25967 -14.25600 -14.24716 -10.03517 -10.03379 -10.02381 -10.00221 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13282 0.85870 1.00065 0.92739 1.26848 1.02421 0.97322 0.38457 0.35082 0.21797 1.13282 0.85870 1.00065 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-0.09035 -0.27447 0.21770 1.17432 0.81401 0.75254 0.61341 0.90219 0.97244 0.75945 0.13552 0.18288 0.19991 1.17415 0.81433 0.72088 0.74589 0.94751 0.85651 0.94552 0.23267 0.13007 0.21506 0.50397 0.18876 0.49869 0.17838 0.50303 0.23389 0.50302 0.23381 0.50924 0.24532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N N C C C C C C C H H H H H -0.138822 -0.138860 -0.139118 -0.139098 -0.182791 -0.181071 -0.019071 -0.020983 0.019769 0.457811 0.116548 0.376040 -0.589521 0.466552 -0.506675 -0.782603 0.307271 0.322926 0.263082 0.263172 0.245441 0.00000 -4.46592042e-01 1.55902517e+00 9.35004800e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1351 3.9626 0.0002 4.1220 -119.8273 -85.4558 -95.7532 1.7589 0.0061 0.0118 -19.4819 14.8896 4.5922 1.7589 0.0061 0.0118 51.9732 31.7539 -0.0305 -8.3526 3.8876 0.0125 -16.1589 0.0981 -0.0296 0.0071 -3248.4711 -1340.2074 -263.4459 -59.5454 0.1343 26.9037 0.2037 0.1004 0.0839 -752.2430 -514.6643 -295.9892 0.0078 0.0406 5.6828 0 -884.0344156 8.265E-9 2.389E-4 -14.4843068,11.0700874,3.4142193,1.3076734,0.0045518,0.008766 C01 [X(C7H5N3O6)] -0.446592 1.5590252 0.0000935 @ 0.000303280 -0.000247704 -0.000481766 0.000310713 -0.000265115 0.000489287 0.000271176 -0.000128324 -0.000515561 0.000246338 -0.000142897 0.000507703 -0.000242610 0.000394851 0.000009386 -0.000118619 -0.000499440 0.000009103 -0.000431113 0.000844388 -0.000008177 -0.000493938 0.000070262 0.000008099 0.000030567 0.000002414 -0.000026833 -0.000225729 0.000119748 -0.000009051 0.000208820 -0.000085543 -0.000012552 -0.000124275 -0.000311739 0.000008043 0.000079436 0.000089396 0.000003031 -0.000104494 -0.000173560 0.000004474 0.000170031 0.000239840 0.000013026 0.000111715 -0.000016394 -0.000001358 -0.000003802 0.000107017 0.000000326 0.000022279 -0.000155691 0.000001211 0.000077941 0.000037578 0.000079245 0.000077013 0.000036251 -0.000078458 -0.000164727 0.000084663 0.000000821 222.0913999999999 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000123075 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H5N3O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.0913999999999 0 1 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16469.inp" -scrdir="/scratch/" chk=000123075-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000240 0.009307 0.001988 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.161341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.4567919767 170 404 170 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290146 0.000000 3.514802 4.193543 0.000000 4.199429 3.517228 2.291626 0.000000 7.105056 7.105524 6.735286 6.733269 0.000000 7.119661 7.119358 5.625243 5.621845 2.282174 0.000000 1.285074 1.285085 3.437838 3.441851 6.441587 6.448735 0.000000 3.447100 3.445141 1.284761 1.284756 6.103649 5.084746 2.901902 0.000000 6.432205 6.432245 5.601134 5.598672 1.287760 1.287690 5.746561 4.975881 0.000000 3.215330 3.216298 4.534795 4.536218 4.182421 4.823952 2.495844 3.831699 3.800781 0.000000 2.368290 2.368280 3.250426 3.252441 4.981469 4.989715 1.490096 2.516053 4.256470 1.417608 0.000000 3.247994 3.247013 2.369041 2.369033 4.771738 4.156031 2.507130 1.492473 3.757001 2.470307 1.407417 0.000000 4.473892 4.474595 5.011763 5.011692 2.769211 3.646930 3.776005 4.297938 2.497014 1.413264 2.414071 2.805478 0.000000 4.972569 4.972589 4.463580 4.462073 2.379062 2.378764 4.255985 3.761630 1.490591 2.446347 2.765902 2.393104 1.409202 0.000000 4.512616 4.511902 3.213335 3.211205 3.640751 2.756395 3.803329 2.487457 2.488473 2.882699 2.446487 1.401352 2.473317 1.407389 0.000000 3.407202 3.409112 5.698198 5.700583 5.148495 6.183954 2.908344 5.068657 5.052229 1.512902 2.554528 3.857031 2.555931 3.844806 4.395516 0.000000 5.314396 5.315436 6.080178 6.080051 2.412220 3.959303 4.674947 5.390223 2.681747 2.185065 3.420107 3.897776 1.093024 2.162213 3.446220 2.789820 0.000000 5.354485 5.353409 3.309410 3.305742 3.974584 2.422390 4.697532 2.729081 2.696677 3.975287 3.449840 2.191940 3.457746 2.177545 1.092836 5.488168 4.335039 0.000000 3.562818 2.938188 6.026295 5.680965 5.865203 6.819177 2.875634 5.271142 5.729240 2.171830 2.877083 4.211104 3.287294 4.487775 4.899760 1.105336 3.558783 5.974270 0.000000 2.936592 3.565649 5.678322 6.029653 5.864519 6.818677 2.876384 5.271552 5.728726 2.171786 2.877401 4.211300 3.286876 4.487428 4.899680 1.105337 3.558154 5.974203 1.779582 0.000000 4.459008 4.460694 6.602040 6.603749 4.834395 6.247107 3.996633 5.962117 5.017033 2.165364 3.463305 4.635287 2.654144 4.059404 4.905441 1.100352 2.430054 5.974507 1.785943 1.785949 0.000000 C7H5N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,13,15,10,14,12,11,9,8,7,5,6,3,4,1,2/E:(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:21O1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s7s10;s8s11;s10;s9s13;s12s14;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7921726 0.3902013 0.2868111 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 30241 LenC2= 5108 LenP2D= 17615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.64D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.334115851327 -883.491398405929 -0.157282554603 -881.875289407995 1.616108997934 -881.322158002118 0.553131405877 -881.322224803750 -0.000066801631 -879.624514070356 1.697710733393 -881.117608036828 -1.493093966472 -858.580827585544 22.536780451284 -881.688701340200 -23.107873754656 -883.805553821954 -2.116852481754 -883.914737169172 -0.109183347218 -883.849265242000 0.065471927172 -883.929428142390 -0.080162900389 -884.028254283276 -0.098826140886 -884.033753424522 -0.005499141246 -884.034031012342 -0.000277587820 -884.034332554160 -0.000301541818 -884.034396646928 -0.000064092768 -884.034400919483 -0.000004272556 -884.034407612832 -0.000006693349 -884.034408826874 -0.000001214042 -884.034409053161 -0.000000226287 -884.034409135727 -0.000000082566 -884.034409159837 -0.000000024109 -884.034409161240 -0.000000001403 -884.034409161418 -0.000000000178 -884.034409161417 0.000000000000 -884.034409161408 0.000000000009 -884.034409161 28 8.804853955975e+02 -4.243194594435e+03 1.392217997700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248348. IVT= 107948 IEndB= 107948 NGot= 2818572288 MDV= 2712823961 LenX= 2712823961 LenY= 2712794620 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146916. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.84D-15 1.52D-09 XBig12= 4.51D+02 1.22D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 7.23D+02 6.97D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 2.67D+00 3.28D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 4.36D-03 9.85D-03. 60 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 1.47D-06 1.81D-04. 23 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 1.03D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 2.41D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 338 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.178 -0.785 133.083 -0.024 0.036 81.922 323.435 9.976 314.810 -0.170 0.259 281.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829S 2017-08-27T10:23:08.000+02:00 -18.85342 -18.85341 -18.84877 -18.84876 -18.83601 -18.83592 -14.25967 -14.25600 -14.24716 -10.03516 -10.03379 -10.02380 -10.00221 -9.99212 -9.98301 -9.94410 -1.16302 -1.15690 -1.14700 -1.00773 -1.00351 -0.99238 -0.88846 -0.81846 -0.80199 -0.74371 -0.70569 -0.69224 -0.64303 -0.60090 -0.56863 -0.54423 -0.53965 -0.52589 -0.51411 -0.50532 -0.49338 -0.49176 -0.48454 -0.48176 -0.46065 -0.45399 -0.43434 -0.43161 -0.39558 -0.39392 -0.39046 -0.32737 -0.31839 -0.31327 -0.30679 -0.30134 -0.30118 -0.29371 -0.28848 -0.27927 -0.27346 -0.27247 -0.17686 -0.17564 -0.17070 -0.11479 -0.09929 -0.01588 0.02238 0.02429 0.04054 0.05750 0.07743 0.08668 0.10156 0.10917 0.11653 0.12739 0.13209 0.14184 0.17044 0.17915 0.18001 0.18796 0.19804 0.21148 0.21498 0.21903 0.23311 0.26162 0.27167 0.28012 0.29060 0.29599 0.30188 0.31230 0.32556 0.33564 0.33930 0.36293 0.36880 0.37772 0.38895 0.41866 0.42513 0.44465 0.46917 0.49223 0.49508 0.49842 0.49851 0.51050 0.51708 0.54195 0.55364 0.55663 0.56898 0.58515 0.59144 0.62230 0.62303 0.64564 0.65102 0.65158 0.65729 0.67868 0.68361 0.69987 0.71206 0.74837 0.76122 0.76659 0.77916 0.79637 0.80046 0.84104 0.85283 0.88626 0.94548 0.95786 0.98211 1.00446 1.05471 1.05903 1.07646 1.11707 1.16596 1.22825 1.28538 1.30181 1.35005 1.39250 1.51646 1.60022 1.62195 1.69366 1.70716 1.74603 22.18667 22.47803 22.52233 22.58146 22.59642 22.63340 22.72921 31.24836 31.29218 31.31817 41.41167 41.42404 41.46175 41.47969 41.50267 41.52791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N N C C C C C C C H H H H H -0.138819 -0.138856 -0.139122 -0.139103 -0.182794 -0.181076 -0.019076 -0.020980 0.019769 0.457872 0.116540 0.376057 -0.589527 0.466526 -0.506673 -0.782631 0.307264 0.322922 0.263087 0.263177 0.245443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O N N N C C C C C C C -0.138819 -0.138856 -0.139122 -0.139103 -0.182794 -0.181076 -0.019076 -0.020980 0.019769 0.457872 0.116540 0.376057 -0.282263 0.466526 -0.183752 -0.010924 0.00000 4.19808211e-01 1.56647534e+00 -9.34008902e-05 1.65177815e+02 -7.84793859e-01 1.33083307e+02 -2.40428336e-02 3.56849328e-02 8.19219787e+01 -76.5479 -47.3434 -10.3063 -8.7552 -3.4382 -0.0013 -0.0012 -0.0010 51.9113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.5475 -47.3253 51.9011 61.6130 79.6098 105.1375 119.6834 148.3220 196.0185 201.5896 217.5406 275.4691 316.4539 318.7352 375.0870 454.1931 475.2350 505.7476 554.0394 554.8170 596.3173 659.1027 681.0847 710.1256 717.0646 731.9013 732.8935 766.7744 879.9311 920.7353 932.9315 936.6776 1012.2954 1054.8019 1068.8849 1114.2774 1193.5394 1210.5614 1235.5029 1242.6277 1270.6925 1380.7845 1381.2244 1383.2042 1402.3704 1408.1060 1426.8593 1443.5943 1468.5826 1480.0540 1590.1140 1614.0369 2993.7207 3073.3118 3116.7884 3180.1751 3186.8243 12.5888 10.7670 15.2980 5.9513 1.2140 5.2019 15.2810 12.4435 8.7051 3.5755 3.8586 13.7142 10.3219 6.9287 6.0251 5.5552 5.8803 8.3039 5.7127 4.4509 5.6313 13.3701 12.9674 6.1053 7.4428 12.5454 6.2419 10.4272 10.0111 1.3828 1.4365 6.5854 1.6496 1.5336 3.0085 2.0283 3.2337 9.0064 2.1777 11.5756 5.9277 10.6086 13.3223 4.4204 13.1507 1.2837 4.2545 4.6125 1.0571 1.1465 6.7574 9.1590 1.0384 1.0978 1.0991 1.0927 1.0939 0.0435 0.0142 0.0243 0.0133 0.0045 0.0339 0.1290 0.1613 0.1971 0.0856 0.1076 0.6131 0.6090 0.4147 0.4994 0.6752 0.7825 1.2514 1.0332 0.8072 1.1798 3.4221 3.5441 1.8140 2.2548 3.9595 1.9754 3.6120 4.5670 0.6907 0.7366 3.4042 0.9960 1.0053 2.0252 1.4838 2.7141 7.7763 1.9585 10.5311 5.6391 11.9168 14.9746 4.9829 15.2379 1.4997 5.1034 5.6633 1.3432 1.4798 10.0668 14.0581 5.4832 6.1093 6.2906 6.5111 6.5455 0.0476 0.0106 0.0013 4.3483 0.0033 2.1800 0.8528 8.0250 0.7855 1.1052 0.4030 0.8240 4.1924 0.1197 4.5573 4.4680 5.9359 8.6297 5.1521 2.4149 2.0742 1.4690 23.2374 10.6345 10.1316 15.7873 0.8042 40.0609 10.5011 6.7410 29.6907 1.5963 0.0565 8.3264 33.3925 6.8404 5.8698 281.0695 58.8938 64.8679 17.3873 101.9938 5.4956 3.7995 289.5626 28.1016 7.2418 33.2220 9.9928 22.2977 3.4138 8.8898 3.6367 3.3557 7.6102 5.6958 17.2433 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.06 0.35 0.06 -0.06 -0.35 0.06 -0.37 0.29 -0.07 0.37 -0.29 -0.07 0.00 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